1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one

C16H14N8O — CID 159452543

IUPAC1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one
SMILESO=C(CCc1cn(Cc2ncncn2)nn1)c1n[nH]c2ccccc12
InChIInChI=1S/C16H14N8O/c25-14(16-12-3-1-2-4-13(12)21-22-16)6-5-11-7-24(23-20-11)8-15-18-9-17-10-19-15/h1-4,7,9-10H,5-6,8H2,(H,21,22)
InChIKeyXSNFPPFMDFWLIB-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.20
Rot. Bonds6

About 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one

1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one (PubChem CID 159452543) has the molecular formula C16H14N8O and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one
PubChem CID159452543
Molecular FormulaC16H14N8O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one
SMILESO=C(CCc1cn(Cc2ncncn2)nn1)c1n[nH]c2ccccc12
InChIInChI=1S/C16H14N8O/c25-14(16-12-3-1-2-4-13(12)21-22-16)6-5-11-7-24(23-20-11)8-15-18-9-17-10-19-15/h1-4,7,9-10H,5-6,8H2,(H,21,22)
InChIKeyXSNFPPFMDFWLIB-UHFFFAOYSA-N
XLogP1.20
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one
CID 158642114
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3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione
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1-(1H-indazol-3-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90355469
1-(1H-indazol-3-yl)ethanone
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3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
N-(3-amino-3-oxopropyl)-1H-indazole-3-carboxamide
CID 63081541
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
N-(2-amino-2-oxoethyl)-N-propan-2-yl-1H-indazole-3-carboxamide
CID 60636572
[2-(carbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626910
5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
CID 159838182

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one?
The IUPAC name of 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one (CID 159452543) is 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one.
What is the SMILES notation for 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one?
The canonical SMILES for 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one is O=C(CCc1cn(Cc2ncncn2)nn1)c1n[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one?
The InChIKey is XSNFPPFMDFWLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8O/c25-14(16-12-3-1-2-4-13(12)21-22-16)6-5-11-7-24(23-20-11)8-15-18-9-17-10-19-15/h1-4,7,9-10H,5-6,8H2,(H,21,22).
What are the key properties of 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one?
1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one has a molecular weight of 334.34 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-3-yl)-3-[1-(1,3,5-triazin-2-ylmethyl)triazol-4-yl]propan-1-one is sourced from PubChem (CID 159452543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).